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Dipotassium bis­muth phosphate tungstate has been synthesized using the flux technique. It crystallizes in the space group Ibca and is isotypic with Na2Y(PO4)(MoO4). It exhibits a layered structure, which is built up from [Bi(PO4)(WO4)]2− layers. Each layer is composed of [BiO8] zigzag chains, which are connected via PO4 and WO4 tetra­hedra. The parallel anionic [Bi(PO4)(WO4)]2− layers are stacked along [100] and are held together by K+ counter-cations which occupy sites in the inter­layer space. Bi, W and P atoms are all located on twofold axes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806033265/wm2034sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806033265/wm2034Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](P-O) = 0.006 Å
  • R factor = 0.035
  • wR factor = 0.094
  • Data-to-parameter ratio = 20.4

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.06
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Farrugia, 1999).

Dipotassium bismuth phosphate tungstate top
Crystal data top
K2[Bi(PO4)(WO4)]F(000) = 2192
Mr = 630Dx = 4.838 Mg m3
Orthorhombic, IbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2b 2cCell parameters from 320 reflections
a = 19.7253 (12) Åθ = 15–23°
b = 12.4764 (8) ŵ = 34.77 mm1
c = 7.0284 (2) ÅT = 293 K
V = 1729.69 (16) Å3Prism, colorless
Z = 80.08 × 0.07 × 0.03 mm
Data collection top
Oxford XCalibur-3 CCD area-detector
diffractometer
1098 reflections with I > 2σ(I)
φ and ω scansRint = 0.064
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 30°, θmin = 3.3°
Tmin = 0.075, Tmax = 0.351h = 2727
16151 measured reflectionsk = 1717
1265 independent reflectionsl = 96
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0467P)2 + 34.3351P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.035(Δ/σ)max < 0.001
wR(F2) = 0.094Δρmax = 4.87 e Å3
S = 1.18Δρmin = 2.37 e Å3
1265 reflectionsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
62 parametersExtinction coefficient: 0.00034 (5)
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Bi0.250.58132 (3)00.01877 (16)
K0.09397 (11)0.82941 (18)0.2169 (3)0.0364 (5)
W0.08130 (2)0.50.250.02461 (17)
P0.250.8233 (2)00.0181 (5)
O10.2383 (3)0.9000 (4)0.1678 (9)0.0261 (12)
O20.3119 (3)0.7495 (5)0.0267 (8)0.0246 (11)
O30.1313 (3)0.5328 (5)0.0474 (10)0.0304 (13)
O40.0306 (4)0.3891 (6)0.1851 (13)0.0449 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Bi0.0193 (2)0.0175 (2)0.0195 (2)00.00022 (13)0
K0.0239 (9)0.0481 (12)0.0373 (10)0.0068 (8)0.0007 (8)0.0019 (8)
W0.0166 (2)0.0274 (2)0.0298 (3)000.00104 (17)
P0.0222 (13)0.0138 (11)0.0181 (13)00.0006 (9)0
O10.043 (3)0.021 (2)0.014 (2)0.004 (2)0.004 (2)0.002 (2)
O20.025 (3)0.020 (2)0.029 (3)0.001 (2)0.002 (2)0.004 (2)
O30.023 (3)0.033 (3)0.035 (3)0.003 (2)0.003 (3)0.007 (3)
O40.035 (4)0.050 (4)0.049 (4)0.020 (3)0.002 (3)0.001 (4)
Geometric parameters (Å, º) top
Bi—O1i2.358 (6)W—O4viii1.767 (7)
Bi—O1ii2.358 (6)W—O41.767 (7)
Bi—O22.435 (6)W—O31.780 (7)
Bi—O2iii2.435 (6)W—O3viii1.780 (7)
Bi—O32.441 (6)W—Kvii3.919 (2)
Bi—O3iii2.441 (6)W—Kiv3.919 (2)
Bi—O1iv2.562 (6)W—Kx4.067 (2)
Bi—O1v2.562 (6)W—Kxi4.067 (2)
Bi—P3.019 (2)W—Kviii4.124 (2)
Bi—Ki3.830 (2)P—O11.536 (6)
Bi—Kii3.830 (2)P—O1iii1.536 (6)
K—O4vi2.658 (7)P—O2iii1.541 (6)
K—O2iii2.715 (6)P—O21.541 (6)
K—O2i2.768 (6)P—Kiii3.435 (2)
K—O3vii2.982 (7)O1—Bii2.358 (6)
K—O13.001 (7)O1—Biix2.562 (6)
K—O4viii3.078 (9)O2—Kiii2.715 (6)
K—O4ix3.179 (9)O2—Ki2.768 (6)
K—O3ix3.230 (7)O3—Kii2.982 (7)
K—P3.435 (2)O3—Kiv3.230 (7)
K—Bii3.830 (2)O4—Kxi2.658 (7)
K—Wix3.919 (2)O4—Kviii3.078 (9)
K—Kii4.034 (2)O4—Kiv3.179 (9)
O1i—Bi—O1ii168.6 (3)O3vii—K—O4ix130.9 (2)
O1i—Bi—O277.85 (19)O1—K—O4ix101.68 (19)
O1ii—Bi—O292.30 (19)O4viii—K—O4ix104.3 (2)
O1i—Bi—O2iii92.30 (19)O4vi—K—O3ix98.0 (2)
O1ii—Bi—O2iii77.85 (19)O2iii—K—O3ix76.70 (18)
O2—Bi—O2iii61.0 (3)O2i—K—O3ix120.06 (18)
O1i—Bi—O389.0 (2)O3vii—K—O3ix86.5 (2)
O1ii—Bi—O393.8 (2)O1—K—O3ix59.13 (17)
O2—Bi—O3133.2 (2)O4viii—K—O3ix156.5 (2)
O2iii—Bi—O375.1 (2)O4ix—K—O3ix52.74 (17)
O1i—Bi—O3iii93.8 (2)O4viii—W—O4111.0 (5)
O1ii—Bi—O3iii89.0 (2)O4viii—W—O3109.9 (4)
O2—Bi—O3iii75.1 (2)O4—W—O3106.7 (3)
O2iii—Bi—O3iii133.2 (2)O4viii—W—O3viii106.7 (3)
O3—Bi—O3iii151.3 (3)O4—W—O3viii109.9 (4)
O1i—Bi—O1iv123.51 (16)O3—W—O3viii112.7 (4)
O1ii—Bi—O1iv67.8 (2)O1—P—O1iii102.9 (5)
O2—Bi—O1iv147.30 (19)O1—P—O2iii110.3 (3)
O2iii—Bi—O1iv132.88 (19)O1iii—P—O2iii113.4 (3)
O3—Bi—O1iv76.0 (2)O1—P—O2113.4 (3)
O3iii—Bi—O1iv78.7 (2)O1iii—P—O2110.3 (3)
O1i—Bi—O1v67.8 (2)O2iii—P—O2106.6 (4)
O1ii—Bi—O1v123.51 (16)P—O1—Bii143.8 (4)
O2—Bi—O1v132.88 (19)P—O1—Biix100.6 (3)
O2iii—Bi—O1v147.30 (19)Bii—O1—Biix111.1 (2)
O3—Bi—O1v78.7 (2)P—O1—K92.7 (3)
O3iii—Bi—O1v76.0 (2)Bii—O1—K90.44 (19)
O1iv—Bi—O1v55.9 (3)Biix—O1—K113.4 (2)
O4vi—K—O2iii153.9 (2)P—O2—Bi96.2 (3)
O4vi—K—O2i123.4 (2)P—O2—Kiii104.2 (3)
O2iii—K—O2i79.72 (14)Bi—O2—Kiii127.6 (2)
O4vi—K—O3vii82.2 (2)P—O2—Ki145.4 (3)
O2iii—K—O3vii122.28 (18)Bi—O2—Ki94.59 (19)
O2i—K—O3vii62.11 (17)Kiii—O2—Ki94.75 (19)
O4vi—K—O1145.6 (2)W—O3—Bi134.3 (4)
O2iii—K—O152.15 (17)W—O3—Kii128.2 (3)
O2i—K—O162.80 (17)Bi—O3—Kii89.30 (19)
O3vii—K—O171.70 (17)W—O3—Kiv98.8 (2)
O4vi—K—O4viii79.3 (2)Bi—O3—Kiv109.6 (2)
O2iii—K—O4viii95.38 (19)Kii—O3—Kiv87.05 (19)
O2i—K—O4viii79.2 (2)W—O4—Kxi132.5 (4)
O3vii—K—O4viii115.9 (2)W—O4—Kviii113.9 (4)
O1—K—O4viii132.18 (18)Kxi—O4—Kviii94.0 (2)
O4vi—K—O4ix78.52 (17)W—O4—Kiv100.9 (3)
O2iii—K—O4ix78.13 (19)Kxi—O4—Kiv121.9 (3)
O2i—K—O4ix157.8 (2)Kviii—O4—Kiv80.3 (2)
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x, y+3/2, z1/2; (iii) x+1/2, y, z; (iv) x, y1/2, z; (v) x+1/2, y1/2, z; (vi) x, y+1/2, z+1/2; (vii) x, y+3/2, z+1/2; (viii) x, y+1, z+1/2; (ix) x, y+1/2, z; (x) x, y+3/2, z; (xi) x, y1/2, z+1/2.
 

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